GENERAL INFO

Title: 000258931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N2OP
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1067.43187820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9202 1.5328 3.6023 4.0215

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1160 -106.6609 -121.2439 -2.0424 -4.0311 -9.0646

JOB |

Energies

Energy Value Units
SCF Done: -1067.43194222 Eh
Zero-point correction 0.259552 Eh
Thermal correction to Energy 0.276661 Eh
Thermal correction to Enthalpy 0.277605 Eh
Thermal correction to Gibbs Free Energy 0.213998 Eh
Sum of electronic and zero-point Energies -1067.172390 Eh
Sum of electronic and thermal Energies -1067.155281 Eh
Sum of electronic and thermal Enthalpies -1067.154337 Eh
Sum of electronic and thermal Free Energies -1067.217944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7197 -2.7091 2.8828 4.0209

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7002 -112.9220 -113.7774 -4.4420 3.9552 11.0307

Report data Creative Commons License
This HTML file Creative Commons License